{4-chlorothieno[3,2-c]pyridin-2-yl}methanamine hydrochloride

• ChemBase ID: 64696
• Molecular Formular: C8H8Cl2N2S
• Molecular Mass: 235.13352
• Monoisotopic Mass: 233.97852463
• SMILES: c1cnc(c2c1sc(c2)CN)Cl.Cl
• Canonical SMILES: NCc1sc2c(c1)c(Cl)ncc2.Cl
• InChI: InChI=1S/C8H7ClN2S.ClH/c9-8-6-3-5(4-10)12-7(6)1-2-11-8;/h1-3H,4,10H2;1H
• InChIKey: YHZXBFUTRHKDMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-chlorothieno[3,2-c]pyridin-2-yl}methanamine hydrochloride
• IUPAC Traditional name: {4-chlorothieno[3,2-c]pyridin-2-yl}methanamine hydrochloride
• Synonyms: (4-Chlorothieno[3,2-c]pyridin-2-yl)methanamine hydrochloride

Database IDs

• CAS Number: 1187830-62-1
• MDL Number: MFCD11518997
• PubChem SID: 162030435
• PubChem CID: 56924279

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0846407
• LogD (pH = 7.4): 0.42158246
• Log P: 1.7140279
• Molar Refractivity: 51.3648 cm^3
• Polarizability: 20.903833 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%